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Tue, 11 Feb 2014 10:23:32 -0000

--- v8
+++ v9
@@ -7,9 +7,9 @@
 Latest news
 -----------

-**09-Jan-2014: Version 0.1 releases**
+**11-Feb-2014: Version 0.2 released**

-After months of tinkering mainly for my own purposes, I finally polished up the package enough to make it hopefully useful for one or the other person besides me. The initial release contains code to read, manipulate, and write the multilayer wave function. Manipulations are restricted to rather simple things, though (cropping of the tree, calculating the reduced densities, these sorts of issues).
+I cleaned up several parts of the code and added convenience functions for common problems (e.g., finding the node that holds the n-th degree of freedom). Parameter handling of the tools was unified, so that they should be more useful. Finally, I added functionality for my next project, which deals with non-Markovian baths, so there are new tools to calculate the trace distance / fidelity between two reduced density matrices, some calculation of quantum discord bounds, and a tool to maximally entangle a system with an ancilla.

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Thu, 09 Jan 2014 16:33:12 -0000

--- v7
+++ v8
@@ -4,6 +4,13 @@
 * The current status of the code is such that you can read in, manipulate to a limited degree, and write out again multilayer wave functions and read in a handful of other MCTDH output files. See the [Status page](Status) for a detailed list of what tools are implemented (the tools roughly cover the functionality of the code base).

+Latest news
+-----------
+
+**09-Jan-2014: Version 0.1 releases**
+
+After months of tinkering mainly for my own purposes, I finally polished up the package enough to make it hopefully useful for one or the other person besides me. The initial release contains code to read, manipulate, and write the multilayer wave function. Manipulations are restricted to rather simple things, though (cropping of the tree, calculating the reduced densities, these sorts of issues).
+

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Thu, 09 Jan 2014 13:39:22 -0000

--- v6
+++ v7
@@ -1,6 +1,7 @@
 This project contains a library and some tools to help with modifying or analysing output from the [Heidelberg MCTDH package](http://www.pci.uni-heidelberg.de/cms/mctdh.html). We decided to focus on the new multilayer capabilities of version 8.5, which not all of the analysis tools can work with as of now. Consequently, this library contains only code for multilayer input and output (plus a few other things that are the same for normal and multilayer MCTDH).

 * Why did we write the code? In short, writing analysis programs using the Heidelberg code is a pain, so it was easier to just write a parser for the output from scratch. For a detailed discussion, see the [Motivation page](Motivation)
+* The current status of the code is such that you can read in, manipulate to a limited degree, and write out again multilayer wave functions and read in a handful of other MCTDH output files. See the [Status page](Status) for a detailed list of what tools are implemented (the tools roughly cover the functionality of the code base).

Home modified by

Thu, 09 Jan 2014 13:37:20 -0000

--- v5
+++ v6
@@ -1,21 +1,7 @@
-The [Heidelberg MCTDH code](http://www.pci.uni-heidelberg.de/cms/mctdh.html) seems to be the de-facto standard for MCTDH calculations. However, for all the nice things, it has a few serious drawbacks:
+This project contains a library and some tools to help with modifying or analysing output from the [Heidelberg MCTDH package](http://www.pci.uni-heidelberg.de/cms/mctdh.html). We decided to focus on the new multilayer capabilities of version 8.5, which not all of the analysis tools can work with as of now. Consequently, this library contains only code for multilayer input and output (plus a few other things that are the same for normal and multilayer MCTDH).

-* It is written in Fortran-77. This language is more than 30 years old, and it seriously shows. The MCTDH code is by far not the worst Fortran code out there, but it has a couple of clear limitations
-    * Everything is done by global variables, and there are tons of them
-    * There are side effects or magic settings of global variables more or less everywhere
-    * These variables tend to have obscure names; functions tend to have rather too many variables
-    * Dynamic resizing of arrays is rather difficult; the code goes around this with elaborate pointer arithmetic
-    * Documentation is sparse
-* The build system is seriously screwed up. If you know build systems, it takes only about an hour to figure out how to build your own analyze programs, otherwise you are lost.
-* The routines for accessing the various files are deeply embedded into the code. In other words, either you embrace the MCTDH code or you are lost.
-* Testing (proper unit testing, not a "looks good" application test) is close to impossible.
-* The provided analysis tools tend to do almost exactly what you want to do, but not quite.
-    * For example, for convergence tests, I want to have a look at the (FBR) populations of the primitive grid. There are tools to look at the DVR populations, and tools to sum up the last few FBR populations, but exactly this tool does not exist.
-    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. However, this is about the only thing that the _overlap_ tool does _not_ support.
+* Why did we write the code? In short, writing analysis programs using the Heidelberg code is a pain, so it was easier to just write a parser for the output from scratch. For a detailed discussion, see the [Motivation page](Motivation)

-So in any case, you will typically have to write your own analysis tools, which is quite a pain. To make life better, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.
-
-It will certainly have gaps and holes, and be strongly biased towards what we are doing (surrogate Hamiltonians), but if you have a specific request, we might build this in if you ask.

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Mon, 03 Jun 2013 07:48:12 -0000

--- v4
+++ v5
@@ -1,21 +1,21 @@
 The [Heidelberg MCTDH code](http://www.pci.uni-heidelberg.de/cms/mctdh.html) seems to be the de-facto standard for MCTDH calculations. However, for all the nice things, it has a few serious drawbacks:

-* It is written in Fortran-77. This language is more than 30 years old, and it seriously shows. It is by far not the worst Fortran code out there, but it has a couple of clear limitations
-    * Everything is done by global variables
+* It is written in Fortran-77. This language is more than 30 years old, and it seriously shows. The MCTDH code is by far not the worst Fortran code out there, but it has a couple of clear limitations
+    * Everything is done by global variables, and there are tons of them
     * There are side effects or magic settings of global variables more or less everywhere
     * These variables tend to have obscure names; functions tend to have rather too many variables
     * Dynamic resizing of arrays is rather difficult; the code goes around this with elaborate pointer arithmetic
     * Documentation is sparse
-* The build system is seriously screwed up. If you know build systems, it takes only about an hour to figure out how the build scripts and the Makefile work.
+* The build system is seriously screwed up. If you know build systems, it takes only about an hour to figure out how to build your own analyze programs, otherwise you are lost.
 * The routines for accessing the various files are deeply embedded into the code. In other words, either you embrace the MCTDH code or you are lost.
-* Testing (proper testing, not a "looks good" application test) is close to impossible.
+* Testing (proper unit testing, not a "looks good" application test) is close to impossible.
 * The provided analysis tools tend to do almost exactly what you want to do, but not quite.
     * For example, for convergence tests, I want to have a look at the (FBR) populations of the primitive grid. There are tools to look at the DVR populations, and tools to sum up the last few FBR populations, but exactly this tool does not exist.
-    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. This is about the only thing that the _overlap_ tool does _not_ support.
+    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. However, this is about the only thing that the _overlap_ tool does _not_ support.

-So in any case, you will typically have to write your own analysis tools, which is quite a pain. To ease the pain, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.
+So in any case, you will typically have to write your own analysis tools, which is quite a pain. To make life better, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.

-It will certainly have gaps and holes, and be strongly biased towards what we are doing (surrogate Hamiltonians), but the agenda can certainly be steered with kind email requests.
+It will certainly have gaps and holes, and be strongly biased towards what we are doing (surrogate Hamiltonians), but if you have a specific request, we might build this in if you ask.

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Home modified by

Fri, 31 May 2013 15:27:06 -0000

--- v3
+++ v4
@@ -15,6 +15,8 @@

 So in any case, you will typically have to write your own analysis tools, which is quite a pain. To ease the pain, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.

+It will certainly have gaps and holes, and be strongly biased towards what we are doing (surrogate Hamiltonians), but the agenda can certainly be steered with kind email requests.
+

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Fri, 31 May 2013 15:16:35 -0000

--- v2
+++ v3
@@ -11,7 +11,7 @@
 * Testing (proper testing, not a "looks good" application test) is close to impossible.
 * The provided analysis tools tend to do almost exactly what you want to do, but not quite.
     * For example, for convergence tests, I want to have a look at the (FBR) populations of the primitive grid. There are tools to look at the DVR populations, and tools to sum up the last few FBR populations, but exactly this tool does not exist.
-    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. This is about the only thing that the ___overlap___ tool does __not__ support.
+    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. This is about the only thing that the _overlap_ tool does _not_ support.

 So in any case, you will typically have to write your own analysis tools, which is quite a pain. To ease the pain, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.

Home modified by

Fri, 31 May 2013 15:15:40 -0000

--- v1
+++ v2
@@ -1,8 +1,20 @@
-Welcome to your wiki!
+The [Heidelberg MCTDH code](http://www.pci.uni-heidelberg.de/cms/mctdh.html) seems to be the de-facto standard for MCTDH calculations. However, for all the nice things, it has a few serious drawbacks:

-This is the default page, edit it as you see fit. To add a new page simply reference it within brackets, e.g.: [SamplePage].
+* It is written in Fortran-77. This language is more than 30 years old, and it seriously shows. It is by far not the worst Fortran code out there, but it has a couple of clear limitations
+    * Everything is done by global variables
+    * There are side effects or magic settings of global variables more or less everywhere
+    * These variables tend to have obscure names; functions tend to have rather too many variables
+    * Dynamic resizing of arrays is rather difficult; the code goes around this with elaborate pointer arithmetic
+    * Documentation is sparse
+* The build system is seriously screwed up. If you know build systems, it takes only about an hour to figure out how the build scripts and the Makefile work.
+* The routines for accessing the various files are deeply embedded into the code. In other words, either you embrace the MCTDH code or you are lost.
+* Testing (proper testing, not a "looks good" application test) is close to impossible.
+* The provided analysis tools tend to do almost exactly what you want to do, but not quite.
+    * For example, for convergence tests, I want to have a look at the (FBR) populations of the primitive grid. There are tools to look at the DVR populations, and tools to sum up the last few FBR populations, but exactly this tool does not exist.
+    * Another example: I may want to calculate the overlap between wave functions calculated with a different number of primitive basis functions. This is about the only thing that the ___overlap___ tool does __not__ support.

-The wiki uses [Markdown](/p/mctdhtools/wiki/markdown_syntax/) syntax.
+So in any case, you will typically have to write your own analysis tools, which is quite a pain. To ease the pain, this project aims to provide some code to at least easily read in standard MCTDH output, which can then be (theoretically) easily manipulated.
+

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Home modified by

Fri, 31 May 2013 14:52:32 -0000

Welcome to your wiki!

This is the default page, edit it as you see fit. To add a new page simply reference it within brackets, e.g.: [SamplePage].

The wiki uses Markdown syntax.

Project Members:

Ulf Lorenz (admin)